Ultrafast transformation of graphite to diamond: An ab initio studyof graphite under shock compression

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock...

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Published in:The Journal of chemical physics 2008-05, Vol.128 (18), p.184701-184701-6
Main Authors: Mundy, Christopher J., Curioni, Alessandro, Goldman, Nir, Will Kuo, I.-F., Reed, Evan J., Fried, Laurence E., Ianuzzi, Marcella
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Summary:We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 km ∕ s (longitudinal stress > 130 GPa ), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2913201